ENAMINE-ZINC03593565

MMsINC code: MMs01519457

• Type: Neutral
• Formula: C₁₇H₂₂ClN₃O₃
• SMILES: Clc1ccccc1C1(NC(=O)N(CC(=O)NC(CCC)C)C1=O)C
• InChI: InChI=1/C17H22ClN3O3/c1-4-7-11(2)19-14(22)10-21-15(23)17(3,20-16(21)24)12-8-5-6-9-13(12)18/h5-6,8-9,11H,4,7,10H2,1-3H3,(H,19,22)(H,20,24)/t11-,17+/m1/s1

Potential Energy
Epot(MMFF94)=54.9479 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 351.834 g/mol
• logS: -4.40787
• SlogP: 2.7233
• Reactive groups: 0

Topological Properties

• Globularity: 0.10663
• Sterimol/B1: 3.46582
• Sterimol/B2: 3.94204
• Sterimol/B3: 5.44088
• Sterimol/B4: 5.60549
• Sterimol/L: 15.4163

Surface and Volume Properties

• Accessible surface: 601.88
• Positive charged surface: 364.839
• Negative charged surface: 237.041
• Volume: 329.625
• Hydrophobic surface: 432.273
• Hydrophilic surface: 169.607

Pharmacophoric Properties

• Hydrogen bond donors: 2
• Hydrogen bond acceptors: 3
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 2

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1